2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one

C17H20N6O2S — CID 78415965

IUPAC2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one
SMILESCn1c(CN2CCOCC2)nnc1SCC1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C17H20N6O2S/c1-22-15(10-23-6-8-25-9-7-23)20-21-17(22)26-11-14-18-13-5-3-2-4-12(13)16(24)19-14/h2-5,12H,6-11H2,1H3
InChIKeyZHBCPBIDHQFIRN-UHFFFAOYSA-N
MW372.45 g/mol
LogP0.86
Rot. Bonds5

About 2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one

2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one (PubChem CID 78415965) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one
PubChem CID78415965
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one
SMILESCn1c(CN2CCOCC2)nnc1SCC1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C17H20N6O2S/c1-22-15(10-23-6-8-25-9-7-23)20-21-17(22)26-11-14-18-13-5-3-2-4-12(13)16(24)19-14/h2-5,12H,6-11H2,1H3
InChIKeyZHBCPBIDHQFIRN-UHFFFAOYSA-N
XLogP0.86
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one?
The IUPAC name of 2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one (CID 78415965) is 2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one.
What is the SMILES notation for 2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one?
The canonical SMILES for 2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one is Cn1c(CN2CCOCC2)nnc1SCC1=NC(=O)C2C=CC=CC2=N1.
What is the InChIKey of 2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one?
The InChIKey is ZHBCPBIDHQFIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-22-15(10-23-6-8-25-9-7-23)20-21-17(22)26-11-14-18-13-5-3-2-4-12(13)16(24)19-14/h2-5,12H,6-11H2,1H3.
What are the key properties of 2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one?
2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one has a molecular weight of 372.45 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one is sourced from PubChem (CID 78415965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).